CID 6446028

2,3-dihydro-2-(1,3-benzodioxol-5-ylmethylene)-1h-inden-1-one

Structural Information

Molecular Formula
C17H12O3
SMILES
C\1C2=CC=CC=C2C(=O)/C1=C/C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C17H12O3/c18-17-13(9-12-3-1-2-4-14(12)17)7-11-5-6-15-16(8-11)20-10-19-15/h1-8H,9-10H2/b13-7+
InChIKey
WHQQKWXTMFMTAO-NTUHNPAUSA-N
Compound name
(2E)-2-(1,3-benzodioxol-5-ylmethylidene)-3H-inden-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.07864 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.08592 156.9
[M+Na]+ 287.06786 166.5
[M-H]- 263.07136 167.3
[M+NH4]+ 282.11246 176.6
[M+K]+ 303.04180 163.6
[M+H-H2O]+ 247.07590 152.0
[M+HCOO]- 309.07684 177.8
[M+CH3COO]- 323.09249 170.7
[M+Na-2H]- 285.05331 161.0
[M]+ 264.07809 158.6
[M]- 264.07919 158.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.